一些二維材料的第一性原理計算與設計
發(fā)布時間：2018-09-13 12:15
【摘要】：材料在我們日常生產生活中扮演著非常重要的作用,并且其還推動著人類文明科學的進展。人類的文明經歷了從石器時代,青銅器時代,以及鐵器時代等的演化,這些發(fā)展的過程都有一個相同的點,那就是人類對材料進行發(fā)展和改良�，F在,人們又對技術展開了新的革新,比如半導體材料的發(fā)現,以及大規(guī)模的投入生產應用,使得人類社會又進入了更先進的微電子時代,大大的豐富和改進了人類的生產生活。但是,由于自然界常規(guī)的材料非常有限,早已無法滿足人類日益增長地對材料的需求。這就使得人類必須在現有的材料基礎上,通過已掌握的科學技術設計出具有特定功能的新型材料。可是,如果用常規(guī)的實驗手段,對已有的材料進行簡單的組合,無疑需要投入大量的人力,物力和財力,這是很不現實的方法,而且效率也相對很低。另一方面,隨著量子力學,量子化學的發(fā)展和改進,借助高性能的計算設備,我們可以用數值的方法求解一些復雜體系的薛定諤方程,進而理論上得到一些體系的物理化學性質。這樣我們就能初步的對材料進行篩選,然后再進行實驗的驗證,這就將大大的提高實驗工作的效率,節(jié)省不必要的開支。本論文的目的即在于介紹我們通過使用第一性原理計算,對現如今非常熱門的一類新型材料——二維材料進行研究,希望通過對其進行改良和設計,理論上得到我們需要的功能材料。通過對這些功能材料的研究,希望能解決目前人類所面臨的能源緊缺,電子器件的改良和提升等方面的需求。本論文由如下六章組成。第一章首先簡要介紹計算量子化學的基礎和理論框架,以及密度泛函理論。其中包含通常所使用的薛定諤方程,然后對這個基礎方程進行的一些列處理簡化,比如絕熱、單電子近似,Hohenberg-Kohn定理,Kohn-Sham方程,然后在此基礎上發(fā)展起來的適合諸多體系的各種交換關聯泛函。通過量子化學的方法,我們可以對體系的許多性質進行描述,也可以研究很多類型的體系,在此基礎上人們還開發(fā)出了很多的方法計算體系的各種性質。最后再簡單介紹幾種常用的基于密度泛函理論發(fā)展起來的計算軟件包。第二章主要介紹一些目前非常熱門的二維納米材料。其中,由于石墨烯是二維材料中的”明星“級材料,所以我們以其和其衍生物為開端介紹了二維材料的發(fā)展和研究狀況。在此之外,我們還介紹了六方氮化硼的合成和基本的物理化學性質；過渡金屬硫化物目前的研究狀況,和在實際當中的應用；黑磷作為目前新發(fā)現的一種二維材料,一經發(fā)現就引起了巨大的轟動,被人稱作帶隙最合適的二維材料,大有超過石墨烯的趨勢,我們也簡要的對其性質和特點進行了介紹。第三章研究了一種新型的二維材料——鍺烷(Germanane, GeH)。鍺烷是最近實驗上才新合成出來的一種新型二維材料,其有著很好的物理化學性質,在實際的應用中具有很大的潛力。實驗和理論的工作都顯示,這個材料具有1.56 eV的直接帶隙,說明其在光解水方面能有所應用；另一方面,其遷移率是鍺體材料的5倍,說明在電子器件方面也能有所發(fā)展。而我們希望從理論上對這個材料進行化學修飾,如取代的方法,繼續(xù)改進這個材料的性質,使其具有更好的應用前景。通常情況下,實驗上常用氟元素進行摻雜或取代,所以這里我們也選擇氟元素對我們的體系進行取代,由于不同的摻雜比例,以及摻雜位置都可能對體系的性質有影響。所以我們通過第一性原理計算的方法,搭建結構,考慮不同的取代濃度和取代位置,計算得到材料的電子結構方面的性質。主要有能帶的寬度,能級的位置等等。通過這些性質,我們可以改良這個材料的性質,得到理論上適合做光解水的材料,為實驗工作提供了一個可行的方案。第四章我們主要介紹一下由清華大學帥志剛教授小組開發(fā)的,利用第一性原理計算結合玻爾茲曼輸運方程和弛豫時間近似理論來預測一些碳和有機材料的載流子遷移率。并且成功的計算出了比如石墨烯單層,石墨烯納米條帶的載流子遷移率,跟實驗上測量的結果符合得非常的好。我們主要學習了他們這一方法,并且將其運用到我們所關心的二維材料的計算當中,預測出了一個新型的二維材料C5N的載流子遷移率。第五章介紹了一種利用雙層二維材料之間的弱相互作用——范德瓦爾斯(van der Waals, vdW)相互作用,去完成納米尺度的高精度測量。在納米尺度的高精度測量是一個非常具有價值的研究課題。目前幾乎所有的測量都集中在微米尺度(micro-scale)上,然而現在很多材料都已經是納米尺度,所以我們急需發(fā)展一種新的手段去測量納米量級的物質。常規(guī)的測量方法有光學,壓電等方面。這些方法或多或少都具有缺陷和不足,所以我們需要發(fā)展一種新的方法去取代這些常規(guī)的方法。因此我們設計了一種新的方法,基于vdW相互作用的納米尺度測量方法。我們設想,通過vdW作用構建一個雙層二維材料,固定其中一層,移動另一層,如果移動的過程中,這個材料的其他性質,比如帶隙的變化很大,這樣我們就能通過帶隙的變化來反映這個微小的位移,從而達到對納米尺度的測量。因為,vdW相互作用是一個很弱的相互作用,移動其中一層,并不需要很大的能量或者力,所以這也可以作為測量微小作用下位移的方法�；谝陨系臉嬒�,我們通過第一性原理設計和尋找,發(fā)現雙層藍磷(blue phosphorus)非常符合我們對這種材料的要求。并且也對比了其他雙層二維材料,得到了一個較為普適的規(guī)律,去尋找滿足這個條件的材料。第六章我們從理論上搜尋到了一種二維材料,而這種材料是基態(tài)反鐵磁的金屬,其具有非常好的物理化學性質,有可能作為很優(yōu)秀的自旋電子學器件。首先,低維材料在現代的納米科學和納米技術中起著非常重要的作用。其中,石墨烯的發(fā)現和制備成為二維材料發(fā)展的里程碑。近些年來,其他的二維材料也有了長足的發(fā)展,其中硅烯,鍺烯也表現出了跟石墨烯類似的優(yōu)良的物理化學性質。另一方面,自旋電子學在近些年也有著非常顯著的發(fā)展,通常我們使用的都是鐵磁材料作為自旋電子學的主要材料。而最近,反鐵磁自旋電子學卻吸引了越來越多的研究者的注意,主要在于反鐵磁有很多鐵磁所不具有的優(yōu)良的性質,這些性質只要我們加以利用,可以表現出相比于鐵磁更好的特性。因此,我們希望找到一些低維的(如二維材料),具有優(yōu)良性質的反鐵磁材料。這樣的材料之前并不多見,能在較常規(guī)的情況下正常工作的,那更是幾乎沒有。所以我們希望通過第一性原理,配合全局搜索的方法,找到一種具有這些優(yōu)良性質的材料。這不僅僅是理論的需要,更可以為實驗上提供合成的方向。第七章我們研究了石墨烯/二碲化鎢異質結材料的磁阻效應。磁阻效應存在于一些金屬和半導體當中,具體是指這些材料的電阻在外加磁場的作用下會有一定的相應。如果一個材料具有較大的磁阻效應,即對外加磁場的相應非常明顯,則這個材料在電子學和磁學領域將有可能有很重要的應用前景,比如可以用來作為磁傳感器,磁存儲設備等。最近,實驗上合成出了一種新的晶體材料—二碲化鎢,這種材料具有很大的磁阻效應,遠高于之前所發(fā)現的其他磁阻材料,引起了巨大的轟動。這里,我們設計了一個石墨烯/二碲化鎢組成的異質結結構,兩個單層之間通過范德瓦爾斯相互作用結合在一起。我們用第一性原理計算,研究了這個材料的幾何結構,電子結構,以及磁學方面的性質。我們發(fā)現這個異質結材料,相比于二維的二碲化鎢,磁阻效應上有很大的提升；另一方面,對比純凈的石墨烯,這個材料的載流子濃度有一定的增加,說明在實際的應用中,導電性比純凈的石墨烯更加的優(yōu)秀。整體看來,異質結在某些方面的性質是要優(yōu)于個單組分的,這也達到了我們對材料設計的初衷。
[Abstract]:Material plays a very important role in our daily production and life, and it also promotes the progress of human civilization and science. Human civilization has undergone the evolution from the Stone Age, Bronze Age, and Iron Age, and so on. All these developments have the same point, that is, human development and improvement of materials. The discovery of semiconductor materials and large-scale production and application have brought the human society into a more advanced microelectronics era, greatly enriching and improving human production and life. Increasing demand for materials makes it impossible for humans to design new materials with specific functions on the basis of existing materials through the science and technology already mastered. However, it is unrealistic to invest a lot of manpower, material and financial resources in simple combinations of existing materials by conventional experimental means. On the other hand, with the development and improvement of quantum mechanics and quantum chemistry, and with the help of high-performance computing equipment, we can solve some complex Schrodinger equations by numerical methods, and then get some physical and chemical properties of the systems theoretically. So we can improve the materials preliminarily. The purpose of this paper is to introduce a new kind of material, two-dimensional material, which is very popular nowadays, by using the first-principles calculation, to study and improve it. This paper consists of six chapters. The first chapter briefly introduces the basic and theoretical framework of computational quantum chemistry, as well as the density. Functional theory. It contains the commonly used Schrodinger equation, and then simplifies some of the column treatments of this basic equation, such as adiabatic, single electron approximation, Hohenberg-Kohn theorem, Kohn-Sham equation, and then develops various exchange-related functions suitable for many systems on this basis. Many properties of the system can be described, and many types of systems can be studied. On this basis, many methods have been developed to calculate the properties of the system. Finally, several commonly used density functional theory-based computational software packages are briefly introduced. Two-dimensional nanomaterials, in which graphene is the "star" grade material in two-dimensional materials, we introduced the development and research status of two-dimensional materials at the beginning of graphene and its derivatives. In addition, we also introduced the synthesis and basic physical and chemical properties of hexagonal boron nitride; the current research status of transition metal sulfides As a new two-dimensional material, black phosphorus has caused a great sensation. It is called the most suitable two-dimensional material for band gap and has a tendency to exceed graphene. We also briefly introduce its properties and characteristics. In the third chapter, a new two-dimensional material is studied. Germanane (GeH) is a new type of two-dimensional material which has been synthesized recently. It has good physical and chemical properties and has great potential in practical application. On the other hand, its mobility is five times higher than that of germanium-based materials, indicating that it can also be developed in electronic devices. We hope that this material can be chemically modified theoretically, such as substitution method, and the properties of this material can be further improved so as to have a better application prospect. So here we also choose fluorine to replace our system, because different doping ratio and doping position may have an impact on the properties of the system. So we use the first-principles calculation method, build the structure, consider different substitution concentration and substitution position, calculate the electronic structure of the material. The properties of the surface, such as the width of the energy band, the position of the energy level and so on. Through these properties, we can improve the properties of this material, get a material suitable for photolysis water in theory, and provide a feasible scheme for the experimental work. The carrier mobility of some carbon and organic materials is predicted by using the Boltzmann transport equation and relaxation time approximation theory. The carrier mobility of graphene monolayer and graphene nanoribbon is calculated successfully, which is in good agreement with the experimental results. A new two-dimensional material C5N is predicted by applying this method to the calculation of two-dimensional materials of interest. In the fifth chapter, a novel two-dimensional material C5N with high precision at nanometer scale is introduced by using the van der Waals (vdW) interaction, which is a weak interaction between two-layer two-dimensional materials. Degree measurement. High precision measurement at nanoscale is a very valuable research topic. At present almost all the measurements are focused on micro-scale. However, many materials are already nano-scale, so we need to develop a new method to measure nano-scale materials. There are optical, piezoelectric, and so on. These methods are more or less defective and inadequate, so we need to develop a new method to replace these conventional methods. Determine one layer, move the other, and if other properties of the material, such as the band gap, change dramatically during the movement, then we can reflect this tiny shift through the band gap change to achieve nanoscale measurements. It requires a lot of energy or force, so it can also be used as a method to measure the displacement under small action. Based on the above idea, we design and find the double-layer blue phosphorus, which is very suitable for this material, and compared with other two-layer two-dimensional materials, we get a better one. In Chapter 6, we have theoretically searched for a two-dimensional material, which is a ground-state antiferromagnetic metal. It has very good physical and chemical properties and may be used as an excellent spintronic device. First, low-dimensional materials are used in modern nanoscience and nanotechnology. The discovery and preparation of graphene has become a milestone in the development of two-dimensional materials. In recent years, other two-dimensional materials have made considerable progress. Among them, silicone and germanium also exhibit excellent physical and chemical properties similar to graphene. On the other hand, spintronics also has non-spintronics in recent years. Recently, antiferromagnetic spintronics has attracted more and more researchers'attention. The main reason is that antiferromagnetism has many excellent properties that ferromagnetism does not have. These properties can show phase if we use them. Therefore, we hope to find some low-dimensional (such as two-dimensional materials), with good properties of anti-ferromagnetic materials. Such materials are rare before, can work under more conventional circumstances, it is almost No. So we hope to use the first principle, with the global search method, to find one. In Chapter 7, we study the magnetoresistance effect of graphene/tungsten telluride heterojunction materials. The magnetoresistance effect exists in some metals and semiconductors, specifically the effect of the resistance of these materials on the applied magnetic field. If a material has a relatively large magnetoresistive effect, i.e. the corresponding effect on the applied magnetic field is very obvious, then this material may have important application prospects in the fields of electronics and magnetism, for example, it can be used as magnetic sensors, magnetic storage devices and so on. Recently, a new crystal material has been synthesized experimentally. Material-tungsten telluride, which has a very large magnetoresistive effect, is much higher than other magnetoresistive materials previously discovered, causing a huge stir. Here, we design a heterojunction structure consisting of graphene/tungsten telluride. The two monolayers are bonded by van der Waals interaction. We use first-principles calculations. We find that the magnetoresistance effect of this heterojunction material is much higher than that of two-dimensional tungsten telluride. On the other hand, compared with pure graphene, the carrier concentration of this material increases to a certain extent, indicating that in practical applications, Conductivity is better than pure graphene. Overall, heterojunctions are superior in some respects to a single component, which is what we intended for material design.
【學位授予單位】：中國科學技術大學
【學位級別】：博士
【學位授予年份】：2016
【分類號】：TB383;O413.1
[Abstract]:Material plays a very important role in our daily production and life, and it also promotes the progress of human civilization and science. Human civilization has undergone the evolution from the Stone Age, Bronze Age, and Iron Age, and so on. All these developments have the same point, that is, human development and improvement of materials. The discovery of semiconductor materials and large-scale production and application have brought the human society into a more advanced microelectronics era, greatly enriching and improving human production and life. Increasing demand for materials makes it impossible for humans to design new materials with specific functions on the basis of existing materials through the science and technology already mastered. However, it is unrealistic to invest a lot of manpower, material and financial resources in simple combinations of existing materials by conventional experimental means. On the other hand, with the development and improvement of quantum mechanics and quantum chemistry, and with the help of high-performance computing equipment, we can solve some complex Schrodinger equations by numerical methods, and then get some physical and chemical properties of the systems theoretically. So we can improve the materials preliminarily. The purpose of this paper is to introduce a new kind of material, two-dimensional material, which is very popular nowadays, by using the first-principles calculation, to study and improve it. This paper consists of six chapters. The first chapter briefly introduces the basic and theoretical framework of computational quantum chemistry, as well as the density. Functional theory. It contains the commonly used Schrodinger equation, and then simplifies some of the column treatments of this basic equation, such as adiabatic, single electron approximation, Hohenberg-Kohn theorem, Kohn-Sham equation, and then develops various exchange-related functions suitable for many systems on this basis. Many properties of the system can be described, and many types of systems can be studied. On this basis, many methods have been developed to calculate the properties of the system. Finally, several commonly used density functional theory-based computational software packages are briefly introduced. Two-dimensional nanomaterials, in which graphene is the "star" grade material in two-dimensional materials, we introduced the development and research status of two-dimensional materials at the beginning of graphene and its derivatives. In addition, we also introduced the synthesis and basic physical and chemical properties of hexagonal boron nitride; the current research status of transition metal sulfides As a new two-dimensional material, black phosphorus has caused a great sensation. It is called the most suitable two-dimensional material for band gap and has a tendency to exceed graphene. We also briefly introduce its properties and characteristics. In the third chapter, a new two-dimensional material is studied. Germanane (GeH) is a new type of two-dimensional material which has been synthesized recently. It has good physical and chemical properties and has great potential in practical application. On the other hand, its mobility is five times higher than that of germanium-based materials, indicating that it can also be developed in electronic devices. We hope that this material can be chemically modified theoretically, such as substitution method, and the properties of this material can be further improved so as to have a better application prospect. So here we also choose fluorine to replace our system, because different doping ratio and doping position may have an impact on the properties of the system. So we use the first-principles calculation method, build the structure, consider different substitution concentration and substitution position, calculate the electronic structure of the material. The properties of the surface, such as the width of the energy band, the position of the energy level and so on. Through these properties, we can improve the properties of this material, get a material suitable for photolysis water in theory, and provide a feasible scheme for the experimental work. The carrier mobility of some carbon and organic materials is predicted by using the Boltzmann transport equation and relaxation time approximation theory. The carrier mobility of graphene monolayer and graphene nanoribbon is calculated successfully, which is in good agreement with the experimental results. A new two-dimensional material C5N is predicted by applying this method to the calculation of two-dimensional materials of interest. In the fifth chapter, a novel two-dimensional material C5N with high precision at nanometer scale is introduced by using the van der Waals (vdW) interaction, which is a weak interaction between two-layer two-dimensional materials. Degree measurement. High precision measurement at nanoscale is a very valuable research topic. At present almost all the measurements are focused on micro-scale. However, many materials are already nano-scale, so we need to develop a new method to measure nano-scale materials. There are optical, piezoelectric, and so on. These methods are more or less defective and inadequate, so we need to develop a new method to replace these conventional methods. Determine one layer, move the other, and if other properties of the material, such as the band gap, change dramatically during the movement, then we can reflect this tiny shift through the band gap change to achieve nanoscale measurements. It requires a lot of energy or force, so it can also be used as a method to measure the displacement under small action. Based on the above idea, we design and find the double-layer blue phosphorus, which is very suitable for this material, and compared with other two-layer two-dimensional materials, we get a better one. In Chapter 6, we have theoretically searched for a two-dimensional material, which is a ground-state antiferromagnetic metal. It has very good physical and chemical properties and may be used as an excellent spintronic device. First, low-dimensional materials are used in modern nanoscience and nanotechnology. The discovery and preparation of graphene has become a milestone in the development of two-dimensional materials. In recent years, other two-dimensional materials have made considerable progress. Among them, silicone and germanium also exhibit excellent physical and chemical properties similar to graphene. On the other hand, spintronics also has non-spintronics in recent years. Recently, antiferromagnetic spintronics has attracted more and more researchers'attention. The main reason is that antiferromagnetism has many excellent properties that ferromagnetism does not have. These properties can show phase if we use them. Therefore, we hope to find some low-dimensional (such as two-dimensional materials), with good properties of anti-ferromagnetic materials. Such materials are rare before, can work under more conventional circumstances, it is almost No. So we hope to use the first principle, with the global search method, to find one. In Chapter 7, we study the magnetoresistance effect of graphene/tungsten telluride heterojunction materials. The magnetoresistance effect exists in some metals and semiconductors, specifically the effect of the resistance of these materials on the applied magnetic field. If a material has a relatively large magnetoresistive effect, i.e. the corresponding effect on the applied magnetic field is very obvious, then this material may have important application prospects in the fields of electronics and magnetism, for example, it can be used as magnetic sensors, magnetic storage devices and so on. Recently, a new crystal material has been synthesized experimentally. Material-tungsten telluride, which has a very large magnetoresistive effect, is much higher than other magnetoresistive materials previously discovered, causing a huge stir. Here, we design a heterojunction structure consisting of graphene/tungsten telluride. The two monolayers are bonded by van der Waals interaction. We use first-principles calculations. We find that the magnetoresistance effect of this heterojunction material is much higher than that of two-dimensional tungsten telluride. On the other hand, compared with pure graphene, the carrier concentration of this material increases to a certain extent, indicating that in practical applications, Conductivity is better than pure graphene. Overall, heterojunctions are superior in some respects to a single component, which is what we intended for material design.
【學位授予單位】：中國科學技術大學
【學位級別】：博士
【學位授予年份】：2016
【分類號】：TB383;O413.1
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7 周，
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